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All sources NASA NTRS DOE OSTI

DOE OSTI2023

GRIDS-Net: Inverse shape design and identification of scatterers via geometric regularization and physics-embedded deep learning

This study presents a deep learning based methodology for both remote sensing and design of acoustic scatterers. The ability to determine the shape of a scatterer, either in the context of material design or sensing, plays a critical role in many practical engineering problems. This class of inverse problems is extremely challenging due to their high-dimensional, nonlinear, and ill-posed nature. To overcome these technical hurdles, we introduce a geometric regularization approach for deep neural networks (DNN) based on non-uniform rational B-splines (NURBS) and capable of predicting complex 2D scatterer geometries in a parsimonious dimensional representation. Then, this geometric regularization is combined with physics-embedded learning and integrated within a robust convolutional autoencoder (CAE) architecture to accurately predict the shape of 2D scatterers in the context of identification and inverse design problems. Further, an extensive numerical study is presented in order to showcase the remarkable ability of this approach to handle complex scatterer geometries while generating physically-consistent acoustic fields. The study also assesses and contrasts the role played by the (weakly) embedded physics in the convergence of the DNN predictions to a physically consistent inverse design.

42 ENGINEERING↗

NASA NTRS1995

Adaptive hybrid prismatic-tetrahedral grids for viscous flows

The paper presents generation of adaptive hybrid prismatic/tetrahedral grids for complex 3-D geometries including multi-body domains. The prisms cover the region close to each body's surface, while tetrahedra are created elsewhere. Two developments are presented for hybrid grid generation around complex 3-D geometries. The first is a new octree/advancing front type of method for generation of the tetrahedra of the hybrid mesh. The main feature of the present advancing front tetrahedra generator that is different from previous such methods is that it does not require the creation of a background mesh by the user for the determination of the grid-spacing and stretching parameters. These are determined via an automatically generated octree. The second development is an Automatic Receding Method (ARM) for treating the narrow gaps in between different bodies in a multiply-connected domain. This method is applied to a two-element wing case. A hybrid grid adaptation scheme that employs both h-refinement and redistribution strategies is developed to provide optimum meshes for viscous flow computations. Grid refinement is a dual adaptation scheme that couples division of tetrahedra, as well as 2-D directional division of prisms.

Kallinderis, Yannis↗

NASA NTRS1995

Methods for prismatic/tetrahedral grid generation and adaptation

The present work involves generation of hybrid prismatic/tetrahedral grids for complex 3-D geometries including multi-body domains. The prisms cover the region close to each body's surface, while tetrahedra are created elsewhere. Two developments are presented for hybrid grid generation around complex 3-D geometries. The first is a new octree/advancing front type of method for generation of the tetrahedra of the hybrid mesh. The main feature of the present advancing front tetrahedra generator that is different from previous such methods is that it does not require the creation of a background mesh by the user for the determination of the grid-spacing and stretching parameters. These are determined via an automatically generated octree. The second development is a method for treating the narrow gaps in between different bodies in a multiply-connected domain. This method is applied to a two-element wing case. A High Speed Civil Transport (HSCT) type of aircraft geometry is considered. The generated hybrid grid required only 170 K tetrahedra instead of an estimated two million had a tetrahedral mesh been used in the prisms region as well. A solution adaptive scheme for viscous computations on hybrid grids is also presented. A hybrid grid adaptation scheme that employs both h-refinement and redistribution strategies is developed to provide optimum meshes for viscous flow computations. Grid refinement is a dual adaptation scheme that couples 3-D, isotropic division of tetrahedra and 2-D, directional division of prisms.

Kallinderis, Y.↗

NASA NTRS1985

DAB user's guide

Use of the Display AButments (DAB) which plots PAN AIR geometries is presented. The DAB program creates hidden line displays of PAN AIR geometries and labels specified geometry components, such as abutments, networks, and network edges. It is used to alleviate the very time consuming and error prone abutment list checking phase of developing a valid PAN AIR geometry, and therefore represents a valuable tool for debugging complex PAN AIR geometry definitions. DAB is written in FORTRAN 77 and runs on a Digital Equipment Corporation VAX 11/780 under VMS. It utilizes a special color version of the SKETCH hidden line analysis routine.

Trosin, J.↗

NASA NTRS1992

Integrated geometry and grid generation system for complex configurations

A grid generation system was developed that enables grid generation for complex configurations. The system called ICEM/CFD is described and its role in computational fluid dynamics (CFD) applications is presented. The capabilities of the system include full computer aided design (CAD), grid generation on the actual CAD geometry definition using robust surface projection algorithms, interfacing easily with known CAD packages through common file formats for geometry transfer, grid quality evaluation of the volume grid, coupling boundary condition set-up for block faces with grid topology generation, multi-block grid generation with or without point continuity and block to block interface requirement, and generating grid files directly compatible with known flow solvers. The interactive and integrated approach to the problem of computational grid generation not only substantially reduces manpower time but also increases the flexibility of later grid modifications and enhancements which is required in an environment where CFD is integrated into a product design cycle.

Akdag, Vedat↗

DOE OSTI2024

From +I to +IV, Alkalis to Actinides: Capturing Cations across the Periodic Table with Keggin Polyoxometalate Ligands

Coordination chemistry trends across the periodic table are often difficult to probe experimentally due to limitations in finding a versatile but consistent chelating platform that can accommodate various elements without changing its coordination mode. Herein, we present new metal/ligand systems covering a wide range of ionic radii, charges, and elements. Five different ligands derived from the Keggin structure (HBW 11 O 39 8– , PW 11 O 39 7– , SiW 11 O 39 8– , GeW 11 O 39 8– , and GaW 11 O 39 9– ) were successfully crystallized with six different cations (Na + , Sr 2+ , Ba 2+ , La 3+ , Ce 4+ , and Th 4+ ) and characterized by single-crystal X-ray diffraction. Twenty-five new compounds were obtained by using Cs + as the counterion, yielding a consistent base formula of Cs x [M(XW 11 O 39 ) 2 ]·nH 2 O. Despite having a similar first-coordination sphere geometry (i.e., 8-coordinated), the nature of the central cation was found to impact the long-range geometry of the complexes. This unique crystallographic data set shows that, despite the traditional consensus, the local geometry of the cation (i.e., metal–oxygen bond distance) is not enough to depict the full impact of the complexed metal ion. The bending and twisting of the complexes, as well as ligand–ligand distances, were all impacted by the nature of the central cation. We also observed that counterions play a critical role by stabilizing the geometry of the M(XW 11 ) 2 complex and directing complex–complex interactions in the lattice. We also define certain structural limits for this type of complex, with the large Ba 2+ ion seemingly approaching those limits. Finally, this study thus lays the foundation for capturing the coordination chemistry of other rarer elements across the periodic table such as Ra 2+ , Ac 3+ , Bk 4+ , Cf 3+ , etc.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Simulation scaling studies of reactor core two-phase flow using direct numerical simulation

Tremendous growth in supercomputing power in recent years has resulted in the emergence of high-resolution flow analysis methods as an advanced research tool to evaluate single and two-phase flow behavior. In particular, unstructured mesh-based methods have been applied to analyze flows in complex reactor core geometries, including those of light water reactors (LWR). The finite-element based code, PHASTA, is utilized to perform large-scale simulations of two-phase bubbly flows in LWR geometries. Given the large computational cost of direct numerical simulation (DNS) coupled with interface tracking methods (ITM), typical domains encompass a portion of a single subchannel. In the presented research, the state-of-the-art analysis of turbulent two-phase flows in complex LWR subchannel geometries are demonstrated at both prototypical reactor parameters as well as scaled low pressure conditions. Three different cases are studied, a high-pressure simulation in prototypical reactor subchannel geometry, a low-pressure case in prototypical geometry and a final low-pressure case in a geometry scaled up to conserve the ratio between the bubble size and the domain pitch. Utilizing advanced statistical processing tools, these simulation conditions are compared to shed light on the relevancy of two-phase flow characteristics given the significant differences between LWR and low-pressure conditions. These findings can lead to the generation of useful guiding principles when researchers need to scale the two-phase flow behavior captured at low pressure and temperature conditions to those at reactor operating conditions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

Contribution of the catalytic dyad of SARS-CoV-2 main protease to binding covalent and noncovalent inhibitors

The effect of mutations of the catalytic dyad residues of SARS-CoV-2 main protease (MPro WT ) on the thermodynamics of binding of covalent inhibitors comprising nitrile [nirmatrelvir (NMV), NBH2], aldehyde (GC373), and ketone (BBH1) warheads to MPro is examined together with room temperature X-ray crystallography. When lacking the nucleophilic C145, NMV binding is ~400-fold weaker corresponding to 3.5 kcal/mol and 13.3 °C decrease in free energy (ΔG) and thermal stability (T m ), respectively, relative to MPro WT . The H41A mutation results in a 20-fold increase in the dissociation constant (K d ), and 1.7 kcal/mol and 1.4 °C decreases in ΔG and T m , respectively. Increasing the pH from 7.2 to 8.2 enhances NMV binding to MPro H41A , whereas no significant change is observed in binding to MPro WT . Structures of the four inhibitor complexes with MPro 1-304/C145A show that the active site geometries of the complexes are nearly identical to that of MPro WT with the nucleophilic sulfur of C145 positioned to react with the nitrile or the carbonyl carbon. These results support a two-step mechanism for the formation of the covalent complex involving an initial non-covalent binding followed by a nucleophilic attack by the thiolate anion of C145 on the warhead carbon. Noncovalent inhibitor ensitrelvir (ESV) exhibits a binding affinity to MPro WT that is similar to NMV but differs in its thermodynamic signature from NMV. The binding of ESV to MPro C145A also results in a significant, but smaller, increase in K d and decrease in ΔG and T m , relative to NMV.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

GEOMWRITER - A Workflow for Automatically Generating MCNP Geometry for Neutron Guide Simulations

This report describes the functionality of the geomwriter.py script, which is a python script for producing complex MCNP CSG geometries from the IGES CAD format. It is specifically written to handle neutron supermirror guides, but can handle more complex objects through utilizing a convex hull algorithm. This work flow reduces the amount of time spent on generating the surface definitions for a complex neutron guide system with hundreds of segments such that changes to the neutron guide system design in McStas can be rapidly incorporated into an MCNP model and integrated with the shielding geometry present in that model.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2003

The Development of the Ducted Fan Noise Propagation and Radiation Code CDUCT-LaRC

The development of the ducted fan noise propagation and radiation code CDUCT-LaRC at NASA Langley Research Center is described. This code calculates the propagation and radiation of given acoustic modes ahead of the fan face or aft of the exhaust guide vanes in the inlet or exhaust ducts, respectively. This paper gives a description of the modules comprising CDUCT-LaRC. The grid generation module provides automatic creation of numerical grids for complex (non-axisymmetric) geometries that include single or multiple pylons. Files for performing automatic inviscid mean flow calculations are also generated within this module. The duct propagation is based on the parabolic approximation theory of R. P. Dougherty. This theory allows the handling of complex internal geometries and the ability to study the effect of non-uniform (i.e. circumferentially and axially segmented) liners. Finally, the duct radiation module is based on the Ffowcs Williams-Hawkings (FW-H) equation with a penetrable data surface. Refraction of sound through the shear layer between the external flow and bypass duct flow is included. Results for benchmark annular ducts, as well as other geometries with pylons, are presented and compared with available analytical data.

Nark, Douglas M.↗

DOE OSTI2024

Comprehensive Synthesis and Structural Trends in Tetramethyl Diglycolamide (TMDGA) Nitrate Complexes with Lanthanides and Americium

Complexes of N,N,N',N'-tetramethyl diglycolamide (TMDGA), a hydrophilic diglycolamide (DGA) proposed as an aqueous phase holdback reagent, have been crystallized for the majority of the lanthanide series (excluding promethium), yttrium, and americium to deepen our structural understanding of trivalent metal ion (M 3+ ) DGA coordination compounds in the presence of nitrate counter-anions. The presented collection of 16 complexes with accompanying single-crystal structures, taking formulas [M(TMDGA) 3 ][M(NO 3 ) 6 ] (M = La, Ce, Pr, Nd, Sm, Am), [M(TMDGA) 3 ][M(NO 3 ) 5 (H 2 O)] 1–x [M(NO 3 ) 4 (H 2 O) 2 ] x (NO 3 ) 1+x (M = Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb), [M(TMDGA) 3 ] 2 [M(NO 3 ) 4 (H 2 O) 2 ] 0.75 [M(NO 3 ) 5 (H 2 O)] 1.25 (NO 3 ) 2.75 ·H 2 O (M = Lu), and [M(TMDGA) 3 ][M(NO 3 ) 5 (H 2 O)](NO 3 )·CH 3 OH (M = Y) were all synthesized via solvent diffusion of reaction mixtures containing the metal nitrate M(NO 3 ) 3 ·nH 2 O and TMDGA. Single-crystal X-ray diffraction analyses of these new structures show that each TMDGA complex comprises of three TMDGA ligands coordinating the metal ion via carbonyl and etheric oxygen atoms forming [M(TMDGA) 3 ] 3+ cations. Spectroscopy measurements under high pressure displayed notable differences in the f → f transition shifting between that of Nd(III) and Am(III). Shifting of transitions by 2.0 nm were observed in Nd up to 8.50 ± 0.09 GPa, while Am saw shifting between 11.0 to 13.5 nm at pressures up to 20.06 ± 1.90 GPa. The local geometry in these complexes is a distorted spherical capped square antiprism (CSAPR-9) except for of the yttrium complex, which exhibits a distorted spherical tricapped trigonal prismatic (TCTPR-9) geometry. Further, the anions that form concomitantly with the TMDGA complexes are composed of hexanitrato species for the early lanthanide ions (lanthanum to samarium); whereas the remaining smaller lanthanides did not possess sufficiently large ionic radii to coordinate six bidentate nitrate anions, instead, one or two nitrate anions are situated in the outer sphere. The systematic progression of changes in the anionic environments of these complexes outlines the changing coordination habits afforded by the lanthanide contraction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2003

Advanced Computational Aeroacoustics Methods for Fan Noise Prediction

Direct computation of fan noise is presently not possible. One of the major difficulties is the geometrical complexity of the problem. In the case of fan noise, the blade geometry is critical to the loading on the blade and hence the intensity of the radiated noise. The precise geometry must be incorporated into the computation. In computational fluid dynamics (CFD), there are two general ways to handle problems with complex geometry. One way is to use unstructured grids. The other is to use body fitted overset grids. In the overset grid method, accurate data transfer is of utmost importance. For acoustic computation, it is not clear that the currently used data transfer methods are sufficiently accurate as not to contaminate the very small amplitude acoustic disturbances. In CFD, low order schemes are, invariably, used in conjunction with unstructured grids. However, low order schemes are known to be numerically dispersive and dissipative. dissipative errors are extremely undesirable for acoustic wave problems. The objective of this project is to develop a high order unstructured grid Dispersion-Relation-Preserving (DRP) scheme. would minimize numerical dispersion and dissipation errors. contains the results of the funded portion of the project. scheme on an unstructured grid has been developed. constructed in the wave number space. The characteristics of the scheme can be improved by the inclusion of additional constraints. Stability of the scheme has been investigated. Stability can be improved by adopting the upwinding strategy.

Envia, Edmane↗

DOE OSTI2022

Role of High-Spin Species and Pendant Amines in Electrocatalytic Alcohol Oxidation by a Nickel Phosphine Complex

We report the development of active and efficient electrocatalysts for oxidation of alcohols using earth-abundant metals will aid the progress towards a renewable energy economy. Here we present a detailed mechanistic study of electrocatalytic benzyl alcohol oxidation by a molecular nickel complex containing pendant amines using a combination of kinetic studies, NMR spectroscopy, and density functional theory. The catalyst preferentially binds alcohol in high-spin octahedral geometry, but this complex is not readily deprotonated by exogeneous base and inhibits catalysis. Dissociation of one or more solvent ligands returns the complex to a low-spin state that can be deprotonated. Kinetic modeling indicates the off-cycle high-spin intermediate lowers the catalytic turnover frequency by a factor of eight, suggesting that substantial gains in activity can be attained by improvements to the catalyst coordination geometry. In a second finding, we demonstrate the pendant amine of the catalyst only functions as a proton relay for the potential-determining step, oxidation of a nickel hydride intermediate, but does not have a substantial impact on the overall rate for oxidation of benzyl alcohol to benzaldehyde. This result contradicts the common expectation for pendant amines to participate in rate-limiting proton transfer reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Fourier Analysis and Loss Modeling for Inductive Wireless Electric Vehicle Charging with Reduced Stray Field

With the growth of electric vehicle (EV) popularity, different charging options to increase user convenience and reduce charging times are being considered and researched. Among these, inductive wireless power transfer (WPT) systems for EVs are being designed to meet specifications such as stray field, power level, efficiency, misalignment tolerance, and ground clearance, which are all heavily influenced by the coil geometry. The proposed Fourier Analysis Method (FAM) is an analytical method to directly design coil geometries to meet stray field and power level requirements through an optimization of Fourier basis function coefficients. The outputs of the optimization are complex, planar coil geometries that meet the power level and stray field constraints with minimized loss factors. Contours of these potentials determine the coil conductor paths and loss models predict the system efficiency and performance over misalignment. The Fourier representation of the geometry is used to conveniently calculate the coupling over misalignment, external proximity effect loss, and ferrite loss. A 6.6 kW prototype WPT system with low stray field and high efficiency is built from the optimization results to validate the models and showcase the usefulness of the FAM design approach.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2026

The Structure-Properties Relationship of Alternative Bismaleimide Variants for Candidacy for Additive Manufacturing

Modernizing the manufacturing of high-performance polymer foams such as amino-poly(oxadiazole) bismaleimide (APO-BMI), a bismaleimide resin with superior thermal and compressive strength that incorporates additive manufacturing (AM) techniques, is crucial for its applications, but the parameters for AM can be challenging based on the physical properties of the associated monomer. For our applications, selective laser sintering (SLS) is typically used. SLS is a 3D printing technique that allows for complex shapes and geometries without structural supports while also providing high resolution material. However, printing thermosets like APO-BMI with SLS is challenging due to the complex melting and curing considerations required when selecting parameters. Additionally, the temperature difference between melting and curing of APO-BMI is over a hundred º C, which makes selecting a sintering window especially difficult. This work explores structural modifications of APO-BMI that may be more amenable for selective laser sintering. The effects of how different structural changes such as substitution pattern, heteroatom identity in the bridge, and bridge length affect the thermal properties of the material were also compared. All APO variants were found to have a smaller temperature window between the melting and curing peaks based on differential scanning calorimetry (DSC) which is advantageous for SLS. Small structural changes significantly altered the melting and curing properties of APO. Additionally, DSC revealed significant polymorphisms in APO-BMI and other APO variants which could be attributed to differences in thermal history and would need to be considered when adapting for SLS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1990

Infrared spectra of van de Waals complexes of importance in planetary atmospheres

It has been suggested that (CO2)2 and Ar-CO2 are important constituents of the planetary atmospheres of Venus and Mars. Recent results on the laboratory spectroscopy of CO2 containing van der Waals complexes which may be of use in the modeling of the spectra of planetary atmospheres are presented. Sub-Doppler infrared spectra were obtained for (CO2)2, (CO2)3, and rare-gas-CO2 complexes in the vicinity of the CO2 Fermi diad at 2.7 micrometers using a color-center-laser optothermal spectrometer. From the spectroscopic constants the geometries of the complexes have been determined and van der Waals vibrational frequencies have been estimated. The equilibrium configurations are C2h, C3h, and C2v, for (CO2)2, (CO2)3, and the rare-gas-CO2 complexes, respectively. Most of the homogeneous linewidths for the revibrational transitions range from 0.5 to 22 MHz, indicating that predissociation is as much as four orders of magnitude faster than radiative processes for vibrational relaxation in these complexes.

Fraser, G. T.↗

DOE OSTI2023

Chain trajectories, domain shapes, and terminal boundaries in block copolymers

The packing geometry of macromolecules in complex mesophases is of key importance to self-organization in synthetic and biological soft materials. While approximate or heuristic models rely on often-untested assumptions about how flexible molecules “fit in” to distinct locations of complex assemblies, physical assemblies derive from ensembles of fluctuating conformations, obscuring the connection between mesophase geometry and the underlying arrangements. Here, we present an approach to extract and analyze features of molecular packing in diblock block copolymer (BCP) melts, a prototypical soft matter system, based on the statistical description of chain conformations in self-consistent field (SCF) theory. We show how average BCP chain trajectories in ordered morphologies can be analyzed from the SCF-derived orientational order parameter of chain segments. We use these extracted trajectories to analyze the features of local packing geometry, including chain bending and tilt, as well as the terminal boundaries that delineate distinct domains in ordered BCP morphologies. In conclusion, we illustrate this analysis by focusing on measurable features of packing frustration in 2D (columnar) and 3D (spherical and bicontinuous) morphologies, notably establishing an explicit link between chain conformations in complex morphologies and their medial geometry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1995

Advanced Methodology for Simulation of Complex Flows Using Structured Grid Systems

Detailed simulations of viscous flows in complicated geometries pose a significant challenge to current capabilities of Computational Fluid Dynamics (CFD). To enable routine application of CFD to this class of problems, advanced methodologies are required that employ (a) automated grid generation, (b) adaptivity, (c) accurate discretizations and efficient solvers, and (d) advanced software techniques. Each of these ingredients contributes to increased accuracy, efficiency (in terms of human effort and computer time), and/or reliability of CFD software. In the long run, methodologies employing structured grid systems will remain a viable choice for routine simulation of flows in complex geometries only if genuinely automatic grid generation techniques for structured grids can be developed and if adaptivity is employed more routinely. More research in both these areas is urgently needed.

Steinthorsson, Erlendur↗